6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid

C21H21F3O7S — CID 54411315

IUPAC6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid
SMILESCOC(=O)c1c(C(F)(F)F)ccc(-c2ccc(OC)c(OC3CCCC3)c2)c1S(=O)(=O)O
InChIInChI=1S/C21H21F3O7S/c1-29-16-10-7-12(11-17(16)31-13-5-3-4-6-13)14-8-9-15(21(22,23)24)18(20(25)30-2)19(14)32(26,27)28/h7-11,13H,3-6H2,1-2H3,(H,26,27,28)
InChIKeyVUIRUJQHGUESSY-UHFFFAOYSA-N
MW474.45 g/mol
LogP4.74
Rot. Bonds6

About 6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid

6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid (PubChem CID 54411315) has the molecular formula C21H21F3O7S and a molecular weight of 474.45 g/mol. Its IUPAC name is 6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid
PubChem CID54411315
Molecular FormulaC21H21F3O7S
Molecular Weight474.45 g/mol
Exact Mass474.10
IUPAC Name6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid
SMILESCOC(=O)c1c(C(F)(F)F)ccc(-c2ccc(OC)c(OC3CCCC3)c2)c1S(=O)(=O)O
InChIInChI=1S/C21H21F3O7S/c1-29-16-10-7-12(11-17(16)31-13-5-3-4-6-13)14-8-9-15(21(22,23)24)18(20(25)30-2)19(14)32(26,27)28/h7-11,13H,3-6H2,1-2H3,(H,26,27,28)
InChIKeyVUIRUJQHGUESSY-UHFFFAOYSA-N
XLogP4.74
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid (CID 54411315) is 6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid is COC(=O)c1c(C(F)(F)F)ccc(-c2ccc(OC)c(OC3CCCC3)c2)c1S(=O)(=O)O.
What is the InChIKey of 6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is VUIRUJQHGUESSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O7S/c1-29-16-10-7-12(11-17(16)31-13-5-3-4-6-13)14-8-9-15(21(22,23)24)18(20(25)30-2)19(14)32(26,27)28/h7-11,13H,3-6H2,1-2H3,(H,26,27,28).
What are the key properties of 6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid?
6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 474.45 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 54411315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).